Startfile from command line: tc.in


       ***********************************************************
       *                    TeraChem v1.9-2022.03-dev            *
       *  Git Version: 4daa16dd21e78d64be5415f7663c3d7c2785203c  *
       *                   Development Version                   *
       *           Chemistry at the Speed of Graphics!           *
       ***********************************************************
       * This program may only be used in connection with        *
       * a valid license from PetaChem, LLC. Use of this program *
       * or results thereof indicates acceptance of all terms    *
       * and conditions stated in the license and that a valid   *
       * license agreement between the user and PetaChem, LLC    *
       * exists. PetaChem, LLC does not warrant the correctness  *
       * of results or their suitability for any purpose.        *
       * Please email bugs, suggestions, and comments to         *
       *                  help@petachem.com                      *
       *                                                         *
       ***********************************************************


       ***********************************************************
       *  Compiled by coltonbh     Sat Mar 26 12:11:31 PDT 2022  *
       *  Supported architectures: sm_37 sm_52 sm_60 sm_61 sm_70 sm_75 sm_80 sm_86 sm_87*
       *  Build cuda_11.4.r11.4/compiler.30188945_0              *
       ***********************************************************


 Job started   Fri Mar 24 02:42:37 2023
 On 325b51db133f (available memory: 31057 MB)

######################################### RUNTIME INFO ##########################################
terachem tc.in 

NVRM version: NVIDIA UNIX x86_64 Kernel Module  525.85.05  Sat Jan 14 00:49:50 UTC 2023
GCC version:  

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	libdftbplus.so => /terachem/lib/libdftbplus.so (0x00007f35d2291000)
	libfsockets.so => /terachem/lib/libfsockets.so (0x00007f35d208d000)
	libxmlf90.so => /terachem/lib/libxmlf90.so (0x00007f35d1e6a000)
	libthcbox.so.1 => /terachem/lib/libthcbox.so.1 (0x00007f35cead3000)
	libOpenMM.so => /terachem/external_libs/libOpenMM.so (0x00007f35ce46f000)
	libgpubox.so.1 => /terachem/lib/libgpubox.so.1 (0x00007f35ce25c000)
	libtensorbox.so.1 => /terachem/lib/libtensorbox.so.1 (0x00007f35ce040000)
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	libcommbox.so.1 => /terachem/lib/libcommbox.so.1 (0x00007f358978f000)
	libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f3587a00000)
	libcudart.so.11.0 => /terachem/lib/libcudart.so.11.0 (0x00007f358775e000)
	libcublas.so.11 => /terachem/lib/libcublas.so.11 (0x00007f357e825000)
	libcufft.so.10 => /terachem/lib/libcufft.so.10 (0x00007f3568ba5000)
	libcusparse.so.11 => /terachem/lib/libcusparse.so.11 (0x00007f355a7ba000)
	libcusolver.so.11 => /terachem/lib/libcusolver.so.11 (0x00007f354d4f1000)
	libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f354d08e000)
	libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f354ce1c000)
	libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f354cb14000)
	libm.so.6 => /usr/lib64/libm.so.6 (0x00007f354c812000)
	libcilkrts.so.5 => /terachem/lib/libcilkrts.so.5 (0x00007f354c5d7000)
	libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007f354c3c1000)
	libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007f354c1a5000)
	libc.so.6 => /usr/lib64/libc.so.6 (0x00007f354bdd7000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f35d3717000)
	libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007f354bbd3000)
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	libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f354b773000)
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	libnss3.so => /usr/lib64/libnss3.so (0x00007f354afaf000)
	libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f354ad7f000)
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	librt.so.1 => /usr/lib64/librt.so.1 (0x00007f3549549000)
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	libifcoremt.so.5 => /terachem/external_libs/libifcoremt.so.5 (0x00007f3548f8a000)
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	libcublasLt.so.11 => /usr/local/cuda-11.4/lib64/libcublasLt.so.11 (0x00007f35337fd000)
	libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007f35335ed000)
	libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007f35333e9000)
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	libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007f3532fb2000)
	libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007f3532d8b000)
	libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007f3532b54000)
	libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007f35328f2000)
	libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f35326ef000)
#################################################################################################

Cannot find license.dat file in the TeraChem installation directory /terachem


TRYING THE NETWORK LICENSE...
Connecting to license server '54.208.252.40' port '8877'...
Jobname: water
Scratch directory: ./scr.water
Random number seed: 879187957

XYZ coordinates water.xyz
Molden File Output: ./scr.water/water.molden
Using basis set: 6-31
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
Density matrix purification turned off
DFT Functional requested: b3lyp
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: RESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

********************************************
**** SINGLE POINT GRADIENT CALCULATIONS ****
********************************************
SCF:   Initial guess is taken from previous step
Starting TensorBox...
TeraChem will select linear algebra engine
Using cuSolver for matrix diagonalization

using 1 out of 1 CUDA devices
   Device 0: NVIDIA GeForce RTX 3050 Ti Laptop GPU,  3904MB, CC 8.6 -- CPU THREAD 0
-------------------------------------------------------------------
 CPU Memory Available: 8004.00 MegaWords 
 GPU Memory Available: 232.06 MegaWords 
 Maximum recommended basis set size: 5100 basis functions
 (limited by GPU memory)
-------------------------------------------------------------------
Initialize GPUBox with 128 MW of memory
Connected!
Checking your license...
Unable to open file /terachem/basis/6-31
DIE called at line number 185 in file terachem/basis.cpp

 Job terminated: Fri Mar 24 02:42:37 2023

terachem[0xc3939c]
terachem[0x5e11b8]
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x7f3d8a7f9555]
terachem[0x424229]
